5-fluoro-2-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 366139
• Molecular Formular: C16H16FN3S
• Molecular Mass: 301.3817432
• Monoisotopic Mass: 301.10489675
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cscc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cscc1
• InChI: InChI=1S/C16H16FN3S/c17-12-3-4-13-14(8-12)19-16(18-13)15-2-1-6-20(15)9-11-5-7-21-10-11/h3-5,7-8,10,15H,1-2,6,9H2,(H,18,19)
• InChIKey: OTATZFDTAXPHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(3-thienylmethyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8330649
• LogD (pH = 7.4): 3.3238723
• Log P: 3.539438
• Molar Refractivity: 82.0593 cm^3
• Polarizability: 32.53479 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -2.97
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3